Information card for entry 1556387

Structure parameters

• Formula: C21 H27 N
• Calculated formula: C21 H27 N
• SMILES: n1(c2ccc(cc2c2c1cc(c(c2CCCC)C)C)C)CC
• Title of publication: Regiocontrolled 1,2-migration in cyclization of 1-(indol-2-yl)-3-alkyn-1-ols: (Ph3P)Au+vs. PtCl4
• Authors of publication: Qiu, Youai; Ma, Dengke; Kong, Wangqing; Fu, Chunling; Ma, Shengming
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 62
• a: 13.1716 ± 0.0007 Å
• b: 8.3809 ± 0.0005 Å
• c: 20.39 ± 0.0012 Å
• α: 90°
• β: 127.363 ± 0.004°
• γ: 90°
• Cell volume: 1789 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No